4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid

C11H13NO4 — CID 106669870

IUPAC4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CC(O)C(O)C2)cc1
InChIInChI=1S/C11H13NO4/c13-9-5-12(6-10(9)14)8-3-1-7(2-4-8)11(15)16/h1-4,9-10,13-14H,5-6H2,(H,15,16)
InChIKeyUQUKNHQEOJJJEL-UHFFFAOYSA-N
MW223.23 g/mol
LogP-0.07
Rot. Bonds2

About 4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid

4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid (PubChem CID 106669870) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid
PubChem CID106669870
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CC(O)C(O)C2)cc1
InChIInChI=1S/C11H13NO4/c13-9-5-12(6-10(9)14)8-3-1-7(2-4-8)11(15)16/h1-4,9-10,13-14H,5-6H2,(H,15,16)
InChIKeyUQUKNHQEOJJJEL-UHFFFAOYSA-N
XLogP-0.07
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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4-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]benzoic acid
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4-[(3R)-3-hydroxypiperidin-1-yl]benzoic acid
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4-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid
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4-(4-aminopiperidin-1-yl)benzoic acid
CID 18617654
4-(3-aminopiperidin-1-yl)benzoic acid
CID 62232198
4-[(3S,5R)-3,5-dimethyl-4-prop-2-enylpiperazin-1-yl]benzoic acid
CID 90033167
4-(2-aminomorpholin-4-yl)benzoic acid
CID 174676626
4-(1-oxo-1,4-thiazinan-4-yl)benzoic acid
CID 55150925
4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]benzoic acid
CID 94373344
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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid?
The IUPAC name of 4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid (CID 106669870) is 4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid is O=C(O)c1ccc(N2CC(O)C(O)C2)cc1.
What is the InChIKey of 4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid?
The InChIKey is UQUKNHQEOJJJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c13-9-5-12(6-10(9)14)8-3-1-7(2-4-8)11(15)16/h1-4,9-10,13-14H,5-6H2,(H,15,16).
What are the key properties of 4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid?
4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid has a molecular weight of 223.23 g/mol, XLogP of -0.07, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 106669870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).